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All results from a given calculation for CH3OH (Methyl alcohol)

using model chemistry: B2PLYP=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/TZVP
 hartrees
Energy at 0K-115.665412
Energy at 298.15K 
HF Energy-115.536992
Nuclear repulsion energy40.284808
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3854 3677 25.36 73.73 0.26 0.42
2 A' 3158 3013 28.53 70.14 0.53 0.69
3 A' 3028 2889 59.54 149.17 0.05 0.09
4 A' 1525 1455 4.76 14.08 0.72 0.83
5 A' 1507 1438 6.71 6.11 0.67 0.80
6 A' 1377 1314 20.16 3.42 0.74 0.85
7 A' 1087 1037 3.22 6.82 0.46 0.63
8 A' 1052 1004 120.15 2.87 0.36 0.53
9 A" 3081 2940 65.37 69.66 0.75 0.86
10 A" 1508 1439 1.96 16.22 0.75 0.86
11 A" 1186 1132 0.48 6.80 0.75 0.86
12 A" 321 307 134.26 2.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11341.7 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 10822.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/TZVP
ABC
4.29178 0.82520 0.79639

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability